3-(2-ethyl-2-hydroxybutoxy)-2-methylbenzoic acid

C14H20O4 — CID 114491360

IUPAC3-(2-ethyl-2-hydroxybutoxy)-2-methylbenzoic acid
SMILESCCC(O)(CC)COc1cccc(C(=O)O)c1C
InChIInChI=1S/C14H20O4/c1-4-14(17,5-2)9-18-12-8-6-7-11(10(12)3)13(15)16/h6-8,17H,4-5,9H2,1-3H3,(H,15,16)
InChIKeyTZPVTBMITBRUGQ-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.62
Rot. Bonds6

About 3-(2-ethyl-2-hydroxybutoxy)-2-methylbenzoic acid

3-(2-ethyl-2-hydroxybutoxy)-2-methylbenzoic acid (PubChem CID 114491360) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-(2-ethyl-2-hydroxybutoxy)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(2-ethyl-2-hydroxybutoxy)-2-methylbenzoic acid
PubChem CID114491360
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name3-(2-ethyl-2-hydroxybutoxy)-2-methylbenzoic acid
SMILESCCC(O)(CC)COc1cccc(C(=O)O)c1C
InChIInChI=1S/C14H20O4/c1-4-14(17,5-2)9-18-12-8-6-7-11(10(12)3)13(15)16/h6-8,17H,4-5,9H2,1-3H3,(H,15,16)
InChIKeyTZPVTBMITBRUGQ-UHFFFAOYSA-N
XLogP2.62
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-hexoxy-2-methylbenzoic acid
CID 82826739
2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 82828919
3-(cyanomethoxy)-2-methylbenzoic acid
CID 82829849
2-methyl-3-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid
CID 82827437
3-(2-cyclopropylethoxy)-2-methylbenzoic acid
CID 82827361
2-methyl-3-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 82827120
2-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid
CID 82826951
3-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzoic acid
CID 82827126
2-methyl-3-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 69362108
3-butan-2-yloxy-2-methylbenzoic acid
CID 69219357
3-(3-cyano-3-methylbutoxy)-2-methylbenzoic acid
CID 82829300
3-acetyloxy-2-methylbenzoic acid
CID 3798557

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-2-hydroxybutoxy)-2-methylbenzoic acid?
The IUPAC name of 3-(2-ethyl-2-hydroxybutoxy)-2-methylbenzoic acid (CID 114491360) is 3-(2-ethyl-2-hydroxybutoxy)-2-methylbenzoic acid.
What is the SMILES notation for 3-(2-ethyl-2-hydroxybutoxy)-2-methylbenzoic acid?
The canonical SMILES for 3-(2-ethyl-2-hydroxybutoxy)-2-methylbenzoic acid is CCC(O)(CC)COc1cccc(C(=O)O)c1C.
What is the InChIKey of 3-(2-ethyl-2-hydroxybutoxy)-2-methylbenzoic acid?
The InChIKey is TZPVTBMITBRUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-14(17,5-2)9-18-12-8-6-7-11(10(12)3)13(15)16/h6-8,17H,4-5,9H2,1-3H3,(H,15,16).
What are the key properties of 3-(2-ethyl-2-hydroxybutoxy)-2-methylbenzoic acid?
3-(2-ethyl-2-hydroxybutoxy)-2-methylbenzoic acid has a molecular weight of 252.31 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-2-hydroxybutoxy)-2-methylbenzoic acid is sourced from PubChem (CID 114491360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).